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SrHo(MnP)4

Alexandria ALEX

Alex-ID: agm021936638 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
SrHo(MnP)4
Alex-ID
agm021936638
Elements
4
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
158.81
ų
Cell a
3.7880
Å
Cell b
3.7880
Å
Cell c
11.0679
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrHo(MnP)4
Sr
1.00 · 10.0%
Ho
1.00 · 10.0%
Mn
4.00 · 40.0%
P
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0201
eV/atom
Formation energy
-0.8385
eV/atom
Corrected total energy
-72.9703
eV
Raw total energy
-72.9703
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
5.4474
Total magnetisation
6.5326
μB

Additional Information

Prototype ID

ABC4D4_3_spg123

Decomposition

Sr(MnP)2 Ho2Mn12P7 HoP MnP

Computed at

2025-04-01 15:28:24

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm021936638).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm021936638
data_agm021936638
_cell_length_a     3.78801
_cell_length_b     3.78801
_cell_length_c     11.06792
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       158.81359
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sr1 Sr 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.50000 0.00000 0.22506 1.00000
  Mn2 Mn 0.00000 0.50000 0.77494 1.00000
  Mn3 Mn 0.00000 0.50000 0.22506 1.00000
  Mn4 Mn 0.50000 0.00000 0.77494 1.00000
  P1 P 0.50000 0.50000 0.11194 1.00000
  P2 P 0.00000 0.00000 0.65823 1.00000
  P3 P 0.00000 0.00000 0.34177 1.00000
  P4 P 0.50000 0.50000 0.88806 1.00000
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